MMsINC Database Search


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MMsINC code: MMs00946119

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1cc(Nc2n3C=CC=Nc3nc2-c2ccccc2)ccc1OC

InChI:

InChI=1/C20H18N4O2/c1-25-16-10-9-15(13-17(16)26-2)22-19-18(14-7-4-3-5-8-14)23-20-21-11-6-12-24(19)20/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.096 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.49062	SlogP: 4.4975	Reactive groups: 0

Topological Properties
Globularity: 0.235803	Sterimol/B1: 2.17095	Sterimol/B2: 6.76884	Sterimol/B3: 6.83707
Sterimol/B4: 7.23921	Sterimol/L: 14.0365

Surface and Volume Properties
Accessible surface: 602.029	Positive charged surface: 414.493	Negative charged surface: 187.535	Volume: 333.125
Hydrophobic surface: 495.762	Hydrophilic surface: 106.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.